BioLiP

PDB

BioLiP

PDB CCD ID:

A1BV7

Number of entries in BioLiP:

Chemical formula:

C25 H21 Cl F2 N4 O3 S

InChI:

InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1

InChIKey:

VAELFXDDNADKOM-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
ACDLabs 14.52	CCC(=O)N1CC2CCOc3c(cc(F)c(c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C(=O)N2CC1
CACTVS 3.385	CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN2C(C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O

Name:

Olomorasib Bound Form

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).